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{
"id": "jvasp-44558",
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"structure_string": "K6 Zn2 P2 C2 O14\n1.0\n0.000000 5.600674 -0.021348\n6.815533 0.000000 0.000000\n0.000000 -0.069025 -9.544491\nK Zn P C O\n6 2 2 2 14\ndirect\n0.755929 0.250000 0.070774 K\n0.255220 0.009547 0.284590 K\n0.255220 0.490453 0.284590 K\n0.744780 0.509547 0.715410 K\n0.744780 0.990453 0.715410 K\n0.244071 0.750000 0.929226 K\n0.759432 0.750000 0.356624 Zn\n0.240569 0.250000 0.643377 Zn\n0.264580 0.750000 0.580510 P\n0.735420 0.250000 0.419490 P\n0.745294 0.750000 0.081003 C\n0.254706 0.250000 0.918997 C\n0.452128 0.250000 0.846483 O\n0.240598 0.933946 0.675682 O\n0.240598 0.566054 0.675682 O\n0.516411 0.750000 0.511464 O\n0.929227 0.250000 0.535075 O\n0.070773 0.750000 0.464925 O\n0.258455 0.250000 0.054377 O\n0.759402 0.433946 0.324318 O\n0.759402 0.066054 0.324318 O\n0.547872 0.750000 0.153518 O\n0.946277 0.750000 0.150368 O\n0.053723 0.250000 0.849632 O\n0.483589 0.250000 0.488536 O\n0.741545 0.750000 0.945623 O\n",
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{
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"structure_string": "Na6 Mn2 P2 C2 O14\n1.0\n0.000000 5.282388 -0.002550\n6.621327 0.000000 0.000000\n0.000000 -0.077293 -9.002156\nNa Mn P C O\n6 2 2 2 14\ndirect\n-0.000040 0.513567 0.999952 Na\n0.560739 0.763701 0.836402 Na\n0.500109 0.513412 0.500065 Na\n0.499892 0.013412 0.499935 Na\n0.439262 0.263701 0.163599 Na\n0.000041 0.013567 0.000049 Na\n0.979963 0.263456 0.704567 Mn\n0.020038 0.763456 0.295433 Mn\n0.984093 0.263470 0.342675 P\n0.015908 0.763470 0.657325 P\n0.502719 0.263477 0.850410 C\n0.497282 0.763477 0.149590 C\n0.072620 0.450419 0.251038 O\n0.072867 0.076514 0.251129 O\n0.443192 0.763338 0.288982 O\n0.696382 0.263390 0.364561 O\n0.127414 0.263578 0.494837 O\n0.872587 0.763579 0.505164 O\n0.680849 0.263519 0.950776 O\n0.556809 0.263337 0.711019 O\n0.927134 0.576514 0.748871 O\n0.927381 0.950419 0.748962 O\n0.265802 0.263562 0.892937 O\n0.734199 0.763562 0.107063 O\n0.303619 0.763390 0.635439 O\n0.319152 0.763519 0.049225 O\n",
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{
"id": "jvasp-98769",
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"updated_at": "2022-09-04T14:35:40.762869Z",
"structure_string": "Te2 S8 N8 Cl8\n1.0\n7.035868 0.027496 1.088873\n1.245859 8.719087 0.788060\n0.033325 0.015588 8.842756\nTe S N Cl\n2 8 8 8\ndirect\n0.577211 0.697552 0.949123 Te\n0.077211 0.949123 0.697552 Te\n0.029056 0.496339 0.963394 S\n0.882194 0.242908 0.170299 S\n0.910734 0.707540 0.186669 S\n0.410734 0.186670 0.707540 S\n0.382194 0.170299 0.242907 S\n0.261222 0.411860 0.467774 S\n0.761222 0.467775 0.411860 S\n0.529057 0.963394 0.496338 S\n0.009231 0.329214 0.041195 N\n0.350996 0.040427 0.626311 N\n0.351939 0.344768 0.613683 N\n0.851939 0.613684 0.344768 N\n0.245463 0.299755 0.339829 N\n0.850997 0.626311 0.040426 N\n0.509230 0.041195 0.329214 N\n0.745463 0.339830 0.299754 N\n0.308498 0.697732 0.674393 Cl\n0.172611 0.954244 0.964543 Cl\n0.928411 0.223434 0.697462 Cl\n0.808499 0.674393 0.697731 Cl\n0.049580 0.951293 0.417487 Cl\n0.428412 0.697463 0.223434 Cl\n0.549580 0.417487 0.951293 Cl\n0.672611 0.964544 0.954243 Cl\n",
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{
"id": "jvasp-88649",
"created_at": "2022-09-04T14:35:43.123850Z",
"updated_at": "2022-09-04T14:35:43.123869Z",
"structure_string": "As2 S6 Cl6 F12\n1.0\n7.006385 -0.178899 2.746323\n3.075618 6.994685 1.171989\n-0.065731 0.182721 9.922130\nAs S Cl F\n2 6 6 12\ndirect\n0.954187 0.740301 0.254116 As\n0.045812 0.259700 0.745884 As\n0.523625 0.302263 0.392267 S\n0.737611 0.834589 0.927414 S\n0.262389 0.165411 0.072586 S\n0.476375 0.697738 0.607733 S\n0.488122 0.236415 0.973165 S\n0.511878 0.763586 0.026835 S\n0.661083 0.278803 0.534382 Cl\n0.201901 0.159781 0.296316 Cl\n0.798099 0.840219 0.703684 Cl\n0.724828 0.323069 0.200916 Cl\n0.275171 0.676931 0.799084 Cl\n0.338917 0.721197 0.465618 Cl\n0.793418 0.399592 0.739521 F\n0.054104 0.888145 0.119063 F\n0.945896 0.111856 0.880936 F\n0.917922 0.885765 0.389962 F\n0.082077 0.114235 0.610038 F\n0.852861 0.591726 0.389001 F\n0.147139 0.408275 0.610999 F\n0.006852 0.406200 0.882072 F\n0.297073 0.119001 0.752087 F\n0.206581 0.600409 0.260478 F\n-0.006852 0.593801 0.117928 F\n0.702926 0.881000 0.247913 F\n",
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{
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"created_at": "2022-09-04T14:35:44.523882Z",
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"structure_string": "Cu6 As4 O16\n1.0\n5.139806 -0.010507 0.000000\n-2.030296 5.097581 0.000000\n0.000000 0.000000 11.716411\nCu As O\n6 4 16\ndirect\n0.244693 0.861415 0.163557 Cu\n0.744693 0.861415 0.336443 Cu\n-0.000000 0.500000 0.500000 Cu\n0.255307 0.138584 0.663557 Cu\n0.500000 0.500000 0.000000 Cu\n0.755307 0.138584 0.836443 Cu\n0.106349 0.732577 0.884909 As\n0.393650 0.267422 0.384909 As\n0.893651 0.267422 0.115091 As\n0.606349 0.732577 0.615091 As\n0.212841 0.276011 0.512727 O\n0.330624 0.007657 0.812991 O\n0.593852 0.456343 0.686206 O\n0.200107 0.219036 0.081890 O\n0.799893 0.780963 0.918110 O\n0.906148 0.543656 0.186206 O\n0.299893 0.780963 0.581890 O\n0.169376 0.992343 0.312991 O\n0.287158 0.723988 0.012727 O\n0.406147 0.543656 0.313794 O\n0.700107 0.219036 0.418110 O\n0.093852 0.456343 0.813794 O\n0.669376 0.992342 0.187009 O\n0.787158 0.723988 0.487272 O\n0.830624 0.007656 0.687009 O\n0.712842 0.276011 0.987272 O\n",
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{
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"created_at": "2022-09-04T14:35:45.508125Z",
"updated_at": "2022-09-04T14:35:45.508144Z",
"structure_string": "Mn2 H8 C4 O12\n1.0\n5.364629 0.000146 1.940825\n2.618321 5.667154 1.147761\n0.042008 0.012767 8.268410\nMn H C O\n2 8 4 12\ndirect\n0.938542 0.249995 0.750003 Mn\n0.061460 0.750004 0.249996 Mn\n0.010817 0.798915 0.856674 H\n0.666417 0.701078 0.643317 H\n0.156220 0.802048 0.649566 H\n0.333583 0.298922 0.356682 H\n0.843779 0.197953 0.350433 H\n0.392174 0.302047 0.149571 H\n0.989184 0.201086 0.143326 H\n0.607825 0.697954 0.850427 H\n0.511655 0.751933 0.350171 C\n0.386242 0.251928 0.850174 C\n0.488347 0.248070 0.649829 C\n0.613756 0.748073 0.149825 C\n0.671288 0.755789 0.423170 O\n0.328711 0.244213 0.576830 O\n0.277353 0.750868 0.425101 O\n0.149755 0.255786 0.923176 O\n0.722648 0.249133 0.574898 O\n0.850247 0.744217 0.076823 O\n0.250546 0.364821 0.260828 O\n0.876187 0.135194 0.239171 O\n0.123813 0.864805 0.760829 O\n0.546684 0.250863 0.925102 O\n0.453317 0.749139 0.074898 O\n0.749453 0.635179 0.739170 O\n",
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{
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"created_at": "2022-09-04T14:35:46.575157Z",
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"structure_string": "K4 V5 Cu1 Cl1 O15\n1.0\n5.296948 0.000000 -0.000000\n-0.000000 8.942242 0.000000\n0.000000 -0.000000 8.942242\nK V Cu Cl O\n4 5 1 1 15\ndirect\n0.419628 0.681251 0.155748 K\n0.419628 0.844252 0.681251 K\n0.419628 0.155748 0.318749 K\n0.419628 0.318749 0.844252 K\n0.863574 0.500000 0.500000 V\n0.895222 0.138653 0.629135 V\n0.895222 0.370864 0.138653 V\n0.895222 0.629135 0.861347 V\n0.895222 0.861347 0.370864 V\n0.830419 0.000000 0.000000 Cu\n0.297179 0.000000 0.000000 Cl\n0.790970 0.197136 0.096289 O\n0.168774 0.500000 0.500000 O\n0.767001 0.314832 0.581751 O\n0.208409 0.620735 0.860473 O\n0.767001 0.581751 0.685168 O\n0.790970 0.903711 0.197136 O\n0.771677 0.500000 -0.000000 O\n0.767001 0.418249 0.314832 O\n0.208409 0.139527 0.620735 O\n0.767001 0.685168 0.418249 O\n0.771677 0.000000 0.500000 O\n0.208409 0.860473 0.379265 O\n0.790970 0.802864 0.903711 O\n0.208409 0.379265 0.139527 O\n0.790970 0.096289 0.802864 O\n",
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"created_at": "2022-09-04T14:35:41.521665Z",
"updated_at": "2022-09-04T14:35:41.521682Z",
"structure_string": "Co1 Si1 H12 O6 F6\n1.0\n6.184532 -0.025242 -0.667587\n-0.740832 6.140053 -0.667587\n-0.022471 -0.025242 6.220419\nCo Si H O F\n1 1 12 6 6\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Si\n0.583756 0.810684 0.936693 H\n0.936693 0.583756 0.810682 H\n0.810683 0.936694 0.583755 H\n0.063307 0.416245 0.189317 H\n0.189319 0.063308 0.416244 H\n0.313834 0.221824 0.821316 H\n0.178686 0.686166 0.778176 H\n0.778177 0.178686 0.686166 H\n0.686167 0.778177 0.178684 H\n0.821316 0.313833 0.221822 H\n0.221824 0.821316 0.313834 H\n0.416245 0.189318 0.063306 H\n0.308694 0.126763 0.937692 O\n0.062308 0.691306 0.873238 O\n0.691307 0.873238 0.062307 O\n0.937693 0.308694 0.126762 O\n0.873238 0.062308 0.691306 O\n0.126763 0.937693 0.308693 O\n0.712757 0.668933 0.431027 F\n0.668934 0.431029 0.712757 F\n0.431028 0.712756 0.668932 F\n0.287244 0.331068 0.568972 F\n0.568971 0.287243 0.331066 F\n0.331067 0.568972 0.287243 F\n",
"nsites": 26,
"nelements": 5,
"elements": [
"Co",
"Si",
"H",
"O",
"F"
],
"chemical_system": "Co-F-H-O-Si",
"density": 2.1759530144707826,
"density_atomic": 0.11022335929192598,
"volume": 235.88466335107006,
"volume_molar": 5.463579407020605,
"formula_full": "Co1 Si1 H12 O6 F6",
"formula_reduced": "CoSiH12(OF)6",
"formula_anonymous": "ABC6D6E12",
"energy_above_hull": 2.443643161346154,
"spacegroup": 148
},
{
"id": "jvasp-48319",
"created_at": "2022-09-04T14:35:41.795202Z",
"updated_at": "2022-09-04T14:35:41.795228Z",
"structure_string": "Li4 Mn6 F16\n1.0\n3.190908 -5.526816 0.000000\n3.190908 5.526816 -0.000000\n-0.000000 -0.000000 8.970530\nLi Mn F\n4 6 16\ndirect\n0.666667 0.333333 0.458773 Li\n0.666667 0.333333 0.094894 Li\n0.333333 0.666667 0.958773 Li\n0.333333 0.666667 0.594894 Li\n0.669997 0.834999 0.254083 Mn\n0.834999 0.165002 0.754083 Mn\n0.165002 0.330003 0.254083 Mn\n0.834999 0.669997 0.754083 Mn\n0.330003 0.165002 0.754083 Mn\n0.165002 0.834999 0.254083 Mn\n0.825534 0.174466 0.357614 F\n0.333333 0.666667 0.380852 F\n0.174466 0.348932 0.857614 F\n0.486212 0.972423 0.121247 F\n0.027577 0.513789 0.121247 F\n0.174466 0.825534 0.857614 F\n0.972423 0.486212 0.621247 F\n0.666667 0.333333 0.880852 F\n0.825534 0.651068 0.357614 F\n0.000000 0.000000 0.132818 F\n0.000000 0.000000 0.632818 F\n0.486212 0.513789 0.121247 F\n0.513789 0.486212 0.621247 F\n0.348932 0.174466 0.357614 F\n0.513789 0.027577 0.621247 F\n0.651068 0.825534 0.857614 F\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.4709954792875326,
"density_atomic": 0.08217428999075493,
"volume": 316.4006650124406,
"volume_molar": 7.3284974663943245,
"formula_full": "Li4 Mn6 F16",
"formula_reduced": "Li2Mn3F8",
"formula_anonymous": "A2B3C8",
"energy_above_hull": 1.0217633833952255,
"spacegroup": 186
}
]
}